EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:210797 - Paspalitrem A

ChEBI IDCHEBI:210797
ChEBI NamePaspalitrem A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H39NO4
Net Charge0
Average Mass501.667
Monoisotopic Mass501.28791
SMILESCC(C)=CCc1ccc2nc3c(c2c1)C[C@@H]1CC[C@@]2(O)C4=CC(=O)[C@@H]5O[C@@]4(CC[C@]2(C)[C@@]31C)OC5(C)C
InChIInChI=1S/C32H39NO4/c1-18(2)7-8-19-9-10-23-21(15-19)22-16-20-11-12-31(35)25-17-24(34)27-28(3,4)37-32(25,36-27)14-13-29(31,5)30(20,6)26(22)33-23/h7,9-10,15,17,20,27,33,35H,8,11-14,16H2,1-6H3/t20-,27-,29+,30+,31+,32-/m0/s1
InChIKeyWCISYVSWAOUFIY-TZHHUJIHSA-N
Species of MetaboliteComponentSourceComments
Claviceps paspali (ncbitaxon:40601) - PubMed (893851)
ChEBI Ontology
Outgoing Relation(s)
Paspalitrem A (CHEBI:210797) is a organic heterotricyclic compound (CHEBI:26979)
Paspalitrem A (CHEBI:210797) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
Manual XrefsDatabases
8204549ChemSpider